4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

C29H37FN6O4S — CID 56651365

IUPAC4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc32)CC1
InChIInChI=1S/C29H37FN6O4S/c1-19(2)31-27(37)21-6-10-23(11-7-21)36-26-18-24(34-14-16-35(17-15-34)41(3,39)40)12-13-25(26)32-29(36)33-28(38)20-4-8-22(30)9-5-20/h4-5,8-9,12-13,18-19,21,23H,6-7,10-11,14-17H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyOXIZEZUHKAZSHD-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.77
Rot. Bonds7

About 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56651365) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56651365
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC Name4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc32)CC1
InChIInChI=1S/C29H37FN6O4S/c1-19(2)31-27(37)21-6-10-23(11-7-21)36-26-18-24(34-14-16-35(17-15-34)41(3,39)40)12-13-25(26)32-29(36)33-28(38)20-4-8-22(30)9-5-20/h4-5,8-9,12-13,18-19,21,23H,6-7,10-11,14-17H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyOXIZEZUHKAZSHD-UHFFFAOYSA-N
XLogP3.77
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56651365) is 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is OXIZEZUHKAZSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-19(2)31-27(37)21-6-10-23(11-7-21)36-26-18-24(34-14-16-35(17-15-34)41(3,39)40)12-13-25(26)32-29(36)33-28(38)20-4-8-22(30)9-5-20/h4-5,8-9,12-13,18-19,21,23H,6-7,10-11,14-17H2,1-3H3,(H,31,37)(H,32,33,38).
What are the key properties of 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 584.72 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(4-methylsulfonylpiperazin-1-yl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56651365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).